1-[2-amino-5-(thian-4-ylmethylamino)phenyl]ethanone

C14H20N2OS — CID 113487267

IUPAC1-[2-amino-5-(thian-4-ylmethylamino)phenyl]ethanone
SMILESCC(=O)c1cc(NCC2CCSCC2)ccc1N
InChIInChI=1S/C14H20N2OS/c1-10(17)13-8-12(2-3-14(13)15)16-9-11-4-6-18-7-5-11/h2-3,8,11,16H,4-7,9,15H2,1H3
InChIKeyQIGBWVSGLSVVRH-UHFFFAOYSA-N
MW264.39 g/mol
LogP3.03
Rot. Bonds4

About 1-[2-amino-5-(thian-4-ylmethylamino)phenyl]ethanone

1-[2-amino-5-(thian-4-ylmethylamino)phenyl]ethanone (PubChem CID 113487267) has the molecular formula C14H20N2OS and a molecular weight of 264.39 g/mol. Its IUPAC name is 1-[2-amino-5-(thian-4-ylmethylamino)phenyl]ethanone.

Molecular Properties

Compound Name1-[2-amino-5-(thian-4-ylmethylamino)phenyl]ethanone
PubChem CID113487267
Molecular FormulaC14H20N2OS
Molecular Weight264.39 g/mol
Exact Mass264.13
IUPAC Name1-[2-amino-5-(thian-4-ylmethylamino)phenyl]ethanone
SMILESCC(=O)c1cc(NCC2CCSCC2)ccc1N
InChIInChI=1S/C14H20N2OS/c1-10(17)13-8-12(2-3-14(13)15)16-9-11-4-6-18-7-5-11/h2-3,8,11,16H,4-7,9,15H2,1H3
InChIKeyQIGBWVSGLSVVRH-UHFFFAOYSA-N
XLogP3.03
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.39
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 1-[2-amino-5-(thian-4-ylmethylamino)phenyl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-amino-5-[(3-hydroxycyclohexyl)methylamino]phenyl]ethanone
CID 106119986
1-[2-amino-4-(cyclohexylmethylamino)phenyl]ethanone
CID 104528374
1-[2-amino-5-(oxolan-2-ylmethylamino)phenyl]ethanone
CID 104612228
3-(3-acetyl-4-aminoanilino)-N-cyclopropylpropanamide
CID 104612970
1-[2-amino-5-(2-methylpropylamino)phenyl]ethanone
CID 104612186
1-[2-amino-5-(3-methylbut-2-enylamino)phenyl]ethanone
CID 106182377
ethyl 2-amino-5-(thiolan-2-ylmethylamino)benzoate
CID 80586072
2-chloro-N-methyl-5-(thiolan-3-ylmethylamino)benzamide
CID 107131863
2-amino-5-[(1-ethylpyrrolidin-3-yl)methylamino]benzoic acid
CID 60989732
4-(3-acetyl-4-aminoanilino)butanamide
CID 113432981
1-[2-amino-5-(3-methylbutylamino)phenyl]ethanone
CID 104612208
1-[2-amino-5-(2-methylsulfanylethylamino)phenyl]ethanone
CID 104612845

Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-5-(thian-4-ylmethylamino)phenyl]ethanone?
The IUPAC name of 1-[2-amino-5-(thian-4-ylmethylamino)phenyl]ethanone (CID 113487267) is 1-[2-amino-5-(thian-4-ylmethylamino)phenyl]ethanone.
What is the SMILES notation for 1-[2-amino-5-(thian-4-ylmethylamino)phenyl]ethanone?
The canonical SMILES for 1-[2-amino-5-(thian-4-ylmethylamino)phenyl]ethanone is CC(=O)c1cc(NCC2CCSCC2)ccc1N.
What is the InChIKey of 1-[2-amino-5-(thian-4-ylmethylamino)phenyl]ethanone?
The InChIKey is QIGBWVSGLSVVRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2OS/c1-10(17)13-8-12(2-3-14(13)15)16-9-11-4-6-18-7-5-11/h2-3,8,11,16H,4-7,9,15H2,1H3.
What are the key properties of 1-[2-amino-5-(thian-4-ylmethylamino)phenyl]ethanone?
1-[2-amino-5-(thian-4-ylmethylamino)phenyl]ethanone has a molecular weight of 264.39 g/mol, XLogP of 3.03, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-5-(thian-4-ylmethylamino)phenyl]ethanone is sourced from PubChem (CID 113487267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).